ergo
ci.h File Reference

Configuration Interaction (CI) code. More...

#include "basisinfo.h"
#include "integrals_2el.h"

Go to the source code of this file.

Classes

struct  CI::Options
 

Namespaces

 CI
 

Functions

int do_CI (const BasisInfoStruct &basisInfo, const IntegralInfo &integralInfo, const CI::Options &options, const Molecule &molecule, const ergo_real *S, const ergo_real *h_AO, const ergo_real *F_a, const ergo_real *F_b, int n_el_a, int n_el_b, ergo_real nuclearEnergy, ergo_real HF_energy)
 

Detailed Description

Configuration Interaction (CI) code.

Author
: Elias Rudberg responsible

Function Documentation

◆ do_CI()